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#$Date: 2019-10-02 16:26:14 +0300 (Wed, 02 Oct 2019) $
#$Revision: 219032 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/02/4100278.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4100278
loop_
_publ_author_name
'Kleigrewe, Nina'
'Steffen, Winfried'
'Blömker, Tobias'
'Kehr, Gerald'
'Fröhlich, Roland'
'Wibbeling, Birgit'
'Erker, Gerhard'
'Wasilke, Julia-Christina'
'Wu, Guang'
'Bazan, Guillermo C.'
_publ_section_title
;
 Chelate Bis(imino)pyridine Cobalt Complexes: Synthesis, Reduction,
 and Evidence for the Generation of Ethene Polymerization Catalysts by
 Li⁺ Cation Activation
;
_journal_coden_ASTM              JACSAT
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13955
_journal_page_last               13968
_journal_paper_doi               10.1021/ja052129k
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C33 H43 Cl Co N3'
_chemical_formula_weight         576.08
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.20(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.775(1)
_cell_length_b                   22.971(1)
_cell_length_c                   15.634(1)
_cell_measurement_temperature    198(2)
_cell_volume                     3091.3(4)
_diffrn_ambient_temperature      198(2)
_exptl_crystal_density_diffrn    1.238
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100278
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.64037(3) 0.207742(14) 0.705585(19) 0.02537(10) Uani 1 1 d . . .
Cl1 Cl 0.53324(8) 0.20759(3) 0.82019(4) 0.04048(17) Uani 1 1 d . . .
N1 N 0.6403(2) 0.28954(8) 0.68489(12) 0.0273(4) Uani 1 1 d . . .
C11 C 0.5808(3) 0.33341(11) 0.73566(16) 0.0308(5) Uani 1 1 d . . .
C12 C 0.4258(3) 0.35111(12) 0.71028(18) 0.0396(6) Uani 1 1 d . . .
C13 C 0.3730(3) 0.39396(12) 0.7603(2) 0.0466(7) Uani 1 1 d . . .
H13 H 0.2685 0.4070 0.7447 0.056 Uiso 1 1 calc R . .
C14 C 0.4685(4) 0.41784(13) 0.83177(19) 0.0484(7) Uani 1 1 d . . .
H14 H 0.4309 0.4478 0.8641 0.058 Uiso 1 1 calc R . .
C15 C 0.6184(4) 0.39829(12) 0.85637(18) 0.0447(7) Uani 1 1 d . . .
H15 H 0.6828 0.4145 0.9066 0.054 Uiso 1 1 calc R . .
C16 C 0.6783(3) 0.35547(11) 0.80981(16) 0.0363(6) Uani 1 1 d . . .
C17 C 0.3174(3) 0.32458(15) 0.6325(2) 0.0576(9) Uani 1 1 d . . .
H17 H 0.3827 0.3039 0.5963 0.069 Uiso 1 1 calc R . .
C18 C 0.2116(5) 0.27980(19) 0.6624(3) 0.1130(19) Uani 1 1 d . . .
H18A H 0.2747 0.2500 0.6975 0.169 Uiso 1 1 calc R . .
H18B H 0.1467 0.2615 0.6113 0.169 Uiso 1 1 calc R . .
H18C H 0.1451 0.2990 0.6975 0.169 Uiso 1 1 calc R . .
C19 C 0.2195(4) 0.36971(18) 0.5746(2) 0.0761(11) Uani 1 1 d . . .
H19A H 0.1685 0.3513 0.5200 0.114 Uiso 1 1 calc R . .
H19B H 0.2866 0.4013 0.5618 0.114 Uiso 1 1 calc R . .
H19C H 0.1406 0.3855 0.6048 0.114 Uiso 1 1 calc R . .
C20 C 0.8444(3) 0.33460(14) 0.84002(18) 0.0494(8) Uani 1 1 d . . .
H20 H 0.8656 0.3041 0.7983 0.059 Uiso 1 1 calc R . .
C21 C 0.8671(4) 0.30712(15) 0.9305(2) 0.0676(10) Uani 1 1 d . . .
H21A H 0.8568 0.3371 0.9736 0.101 Uiso 1 1 calc R . .
H21B H 0.9708 0.2897 0.9451 0.101 Uiso 1 1 calc R . .
H21C H 0.7884 0.2769 0.9309 0.101 Uiso 1 1 calc R . .
C22 C 0.9612(4) 0.38420(18) 0.8395(2) 0.0733(11) Uani 1 1 d . . .
H22A H 0.9454 0.4015 0.7812 0.110 Uiso 1 1 calc R . .
H22B H 1.0671 0.3688 0.8551 0.110 Uiso 1 1 calc R . .
H22C H 0.9456 0.4140 0.8819 0.110 Uiso 1 1 calc R . .
C2 C 0.7042(3) 0.30654(10) 0.61912(15) 0.0287(5) Uani 1 1 d . . .
C201 C 0.7234(3) 0.36879(11) 0.59517(17) 0.0414(6) Uani 1 1 d . . .
H20A H 0.6225 0.3885 0.5865 0.062 Uiso 1 1 calc R . .
H20B H 0.7642 0.3706 0.5412 0.062 Uiso 1 1 calc R . .
H20C H 0.7960 0.3881 0.6421 0.062 Uiso 1 1 calc R . .
C3 C 0.7571(3) 0.25900(11) 0.57297(14) 0.0273(5) Uani 1 1 d . . .
N4 N 0.7299(2) 0.20750(8) 0.61151(12) 0.0245(4) Uani 1 1 d . . .
C5 C 0.8256(3) 0.25877(12) 0.49984(15) 0.0340(6) Uani 1 1 d . . .
H5 H 0.8437 0.2944 0.4726 0.041 Uiso 1 1 calc R . .
C6 C 0.8674(3) 0.20658(12) 0.46702(16) 0.0373(6) Uani 1 1 d . . .
H6 H 0.9142 0.2062 0.4171 0.045 Uiso 1 1 calc R . .
C7 C 0.8409(3) 0.15466(12) 0.50703(15) 0.0347(6) Uani 1 1 d . . .
H7 H 0.8697 0.1187 0.4848 0.042 Uiso 1 1 calc R . .
C8 C 0.7719(3) 0.15564(11) 0.57976(14) 0.0264(5) Uani 1 1 d . . .
C9 C 0.7342(3) 0.10822(10) 0.63158(14) 0.0273(5) Uani 1 1 d . . .
C901 C 0.7665(3) 0.04638(11) 0.61190(17) 0.0396(6) Uani 1 1 d . . .
H90A H 0.7283 0.0207 0.6532 0.059 Uiso 1 1 calc R . .
H90B H 0.8788 0.0409 0.6172 0.059 Uiso 1 1 calc R . .
H90C H 0.7138 0.0369 0.5524 0.059 Uiso 1 1 calc R . .
N10 N 0.6703(2) 0.12582(8) 0.69730(11) 0.0253(4) Uani 1 1 d . . .
C111 C 0.6287(3) 0.08346(10) 0.75697(14) 0.0273(5) Uani 1 1 d . . .
C112 C 0.4727(3) 0.06679(11) 0.74606(16) 0.0322(6) Uani 1 1 d . . .
C113 C 0.4331(3) 0.02783(12) 0.80658(18) 0.0418(7) Uani 1 1 d . . .
H113 H 0.3286 0.0150 0.8002 0.050 Uiso 1 1 calc R . .
C114 C 0.5423(3) 0.00765(12) 0.87514(17) 0.0440(7) Uani 1 1 d . . .
H114 H 0.5124 -0.0184 0.9161 0.053 Uiso 1 1 calc R . .
C115 C 0.6956(3) 0.02505(12) 0.88488(16) 0.0405(6) Uani 1 1 d . . .
H115 H 0.7700 0.0108 0.9327 0.049 Uiso 1 1 calc R . .
C116 C 0.7422(3) 0.06299(11) 0.82575(15) 0.0317(6) Uani 1 1 d . . .
C117 C 0.3523(3) 0.08943(13) 0.67070(17) 0.0441(7) Uani 1 1 d . . .
H117 H 0.3960 0.1249 0.6472 0.053 Uiso 1 1 calc R . .
C118 C 0.2018(3) 0.10683(17) 0.6986(2) 0.0690(10) Uani 1 1 d . . .
H11A H 0.1518 0.0721 0.7170 0.103 Uiso 1 1 calc R . .
H11B H 0.1321 0.1252 0.6495 0.103 Uiso 1 1 calc R . .
H11C H 0.2248 0.1343 0.7473 0.103 Uiso 1 1 calc R . .
C119 C 0.3211(4) 0.04402(17) 0.59753(19) 0.0689(10) Uani 1 1 d . . .
H11D H 0.4157 0.0379 0.5742 0.103 Uiso 1 1 calc R . .
H11E H 0.2377 0.0579 0.5509 0.103 Uiso 1 1 calc R . .
H11F H 0.2898 0.0072 0.6207 0.103 Uiso 1 1 calc R . .
C120 C 0.9103(3) 0.08295(12) 0.83636(17) 0.0398(6) Uani 1 1 d . . .
H120 H 0.9326 0.0873 0.7763 0.048 Uiso 1 1 calc R . .
C121 C 0.9364(3) 0.14248(14) 0.8798(2) 0.0606(9) Uani 1 1 d . . .
H12A H 0.8654 0.1708 0.8463 0.091 Uiso 1 1 calc R . .
H12B H 1.0439 0.1548 0.8818 0.091 Uiso 1 1 calc R . .
H12C H 0.9166 0.1401 0.9393 0.091 Uiso 1 1 calc R . .
C122 C 1.0269(3) 0.03898(15) 0.8841(2) 0.0567(8) Uani 1 1 d . . .
H12D H 1.0120 0.0347 0.9443 0.085 Uiso 1 1 calc R . .
H12E H 1.1327 0.0527 0.8842 0.085 Uiso 1 1 calc R . .
H12F H 1.0110 0.0013 0.8544 0.085 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co N4 1.7972(18) . ?
Co N1 1.907(2) . ?
Co N10 1.908(2) . ?
Co Cl1 2.1790(7) . ?
N1 C2 1.322(3) . ?
N1 C11 1.442(3) . ?
C11 C16 1.395(3) . ?
C11 C12 1.401(3) . ?
C12 C13 1.392(4) . ?
C12 C17 1.518(4) . ?
C13 C14 1.374(4) . ?
C14 C15 1.372(4) . ?
C15 C16 1.386(4) . ?
C16 C20 1.520(4) . ?
C17 C18 1.518(5) . ?
C17 C19 1.526(4) . ?
C20 C21 1.526(4) . ?
C20 C22 1.534(4) . ?
C2 C3 1.435(3) . ?
C2 C201 1.496(3) . ?
C3 N4 1.369(3) . ?
C3 C5 1.391(3) . ?
N4 C8 1.368(3) . ?
C5 C6 1.381(4) . ?
C6 C7 1.387(4) . ?
C7 C8 1.388(3) . ?
C8 C9 1.434(3) . ?
C9 N10 1.326(3) . ?
C9 C901 1.492(3) . ?
N10 C111 1.443(3) . ?
C111 C116 1.397(3) . ?
C111 C112 1.399(3) . ?
C112 C113 1.395(3) . ?
C112 C117 1.514(4) . ?
C113 C114 1.372(4) . ?
C114 C115 1.383(4) . ?
C115 C116 1.389(3) . ?
C116 C120 1.523(3) . ?
C117 C118 1.522(4) . ?
C117 C119 1.533(4) . ?
C120 C121 1.524(4) . ?
C120 C122 1.525(4) . ?
